1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C12H19N3O4 — CID 61188516

IUPAC1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C12H19N3O4/c13-10(16)6-14-12(19)15-8-4-2-1-3-7(8)5-9(15)11(17)18/h7-9H,1-6H2,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyDIJVOGUBWQEQLR-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.10
Rot. Bonds3

About 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61188516) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61188516
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C12H19N3O4/c13-10(16)6-14-12(19)15-8-4-2-1-3-7(8)5-9(15)11(17)18/h7-9H,1-6H2,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyDIJVOGUBWQEQLR-UHFFFAOYSA-N
XLogP-0.10
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61188516) is 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DIJVOGUBWQEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c13-10(16)6-14-12(19)15-8-4-2-1-3-7(8)5-9(15)11(17)18/h7-9H,1-6H2,(H2,13,16)(H,14,19)(H,17,18).
What are the key properties of 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61188516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).